v1.4.0

Changelog:

Bugfixes (code)

• Error in calculation of Hartree potential fixed (incorrect synchronization of lower and upper integrals): means fewer grid points required for convergence (#196)
• Error in the matrix solver which makes the initial guess for the eigenvalues fixed (#199)

Bugfixes (other - test suite, CI, etc.)

• Rename tests so that pytest sees all tests (#204)
• Make mixfrac explicitly re-defined in each test, as this was causing occasional failures (#206)
• Update package requirements in docs to make them more up-to-date (#210)

New features and improvements (code)

• Square-root grid implemented: usually requires many fewer points for converged calculations (#179)
• Explicit use of diagonal matrices in numerov solver: yields massive speed-ups and reduced memory requirements (#194)
• Speed-up for Hartree potential calculation (#198)
• Update to a better set of defaults (#201)
• Allow faster convergence after 2 SCF cycles (#205)
• Add method B for virial pressure in kinetic energy calculation (#180)
• Allow suppression of some warnings (#208)
• Update stated temperature range of atoMEC (#209)

New features and improvements (other - test suite, CI, etc.)

• Change installation of libxc: we now install from the official libxc latest stable tarball, which means atoMEC can be run on more Python versions (and we don't rely on an unofficial wheels distribution) (#223)
• Update default Python version to 3.12: it was noticed during benchmarking that atoMEC runs ~20% faster with Python 3.12 compared to Python<=3.11 (#212 - just the final commit)
• Introduce (optional) development tests to benchmark performance (#215)
• Update out-of-date information in the README (#214) and improve it (#188)
• Improve manual running of test suite (i.e. running without pytest) (#192)

Full Changelog: v1.3.0...v1.4.0

v1.3.0

Changelog:

Bugfixes (code)

• Resolved issue with entropy calculation for very high temperatures (#172)
• Fixed the calculation of the type "B" kinetic energy density (#173)

Bugfixes (other - test suite, CI, etc.)

• Fixed and updated broken CASUS mirror (#170)

New features and improvements (code)

• Added E_kin and E_en attributes to EnergyAlt class (#174)
• Added more options for pressure calculations in postprocess.Pressure module (#175)
• Added check_orbs function to staticKS.Orbitals to check that the requested number of orbitals is sufficient (#176)

New features and improvements (other - test suite, CI, etc.)

• Added codecov to github actions (#169)
• Updated CI actions and environments to latest versions (#171)

Full Changelog: v1.2.0...v1.3.0

v1.2.0

Changelog:

Bugfixes

• Automatic publishing to PyPI with new release (#119)
• CalcPressure function does not permanently alter the density and radius properties of the Atom (#126)
• Remove np.matrix references (will be deprecated) (#137)
• Replace incorrect if force_bound call (#151)

Improvements

• Test suite created (#135) and added to CI (#159)
• Chemical potential limits adjust dynamically (#157)
• Temporary joblib folders have clearer names (#138)
• Mean ionization state now property of StaticKS.Density object (#129)
• Warning boxes added to Sphinx docs (#127)

New features

• Band-structure model implemented (#123)
• postprocess.localization module created, with functionality to calculate the electron localization function (#130)
• postprocess.conductivity module created, with functionality to compute the Kubo-Greenwood conductivity (#139)
• GGA xc-functionals now supported (#142)
• Counting approach for mean ionization state (#149)
• postprocess.pressure module created, with various methods to calculate pressure (#150)

v1.1.1

Changelog:

• Fixed typos in CITATION.cff so that orcid IDs are correctly linked
• Zenodo badge in README.md directs to latest version (previously went to v1.0.0)

v1.1.0

Changelog:

Bug fixes

• Parallelization now works when multiple jobs run simultaneously from same folder (previously data was overwritten)
• Setting config.numcores to be a negative number now invokes parallelization (see joblib docs for now negative njobs are treated)
• KS orbitals are correct at the ngrid point (manually propagated from ngrid -1 point)
• Limits for the integral of the Hartree potential are corrected
• Kinetic energy density at ngrid grid point is hardcoded to reasonable value to reduce numerical error
• calc_v_Hxc function in EnergyAlt class now correctly accounts for the constant shift in the KS potential

Improvements

• Matrix diagonalization in numerov module is made more robust and faster thanks to better initial estimate of eigenvalues

New features

• "quantum" is now an accepted argument for the unbound parameter in models.ISModel class (this treats unbound electrons on same footing as bound ones)
• Famous "dimensionless parameters" of warm dense matter are computed with creation of Atom object
• postprocess module is added, which contains functionality to compute the inverse participation ratio (IPR)
• New function to compute kinetic energy density with two choices for how it is computed

v1.0.0

Changelog:

• First release of atoMEC